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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/daug-cc-pVDZ
 hartrees
Energy at 0K-94.325052
Energy at 298.15K-94.327972
HF Energy-93.998257
Nuclear repulsion energy32.658055
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3649 3649 30.21      
2 A' 3510 3510 0.05      
3 A' 2951 2951 112.55      
4 A' 1716 1716 29.96      
5 A' 1450 1450 23.61      
6 A' 1408 1408 16.84      
7 A' 1081 1081 16.91      
8 A" 1157 1157 10.03      
9 A" 810 810 154.95      

Unscaled Zero Point Vibrational Energy (zpe) 8866.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8866.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVDZ
ABC
6.71259 1.11880 0.95897

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.793 0.000
N2 0.064 -0.529 0.000
H3 -1.015 1.092 0.000
H4 -0.763 -1.124 0.000
H5 0.948 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32221.11972.08822.0219
N21.32221.94721.01881.0137
H31.11971.94722.23052.8871
H42.08821.01882.23051.7135
H52.02191.01372.88711.7135

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.758 C1 N2 H5 119.311
N2 C1 H3 105.469 H4 N2 H5 114.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability